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PUBCHEM-ZINC01845072

 MMsINC code: MMs02823560
Type: Ionized
Formula: C13H19N2+
SMILES:   [NH+](CCc1c2c([nH]c1)c(ccc2)C)(C)C
InChI:   InChI=1/C13H18N2/c1-10-5-4-6-12-11(7-8-15(2)3)9-14-13(10)12/h4-6,9,14H,7-8H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -1.74378  SlogP: 1.16329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620651  Sterimol/B1: 2.93161  Sterimol/B2: 3.61832  Sterimol/B3: 3.83345
  Sterimol/B4: 5.38915  Sterimol/L: 13.9596 
 
 Surface and Volume Properties
  Accessible surface: 460.064  Positive charged surface: 347.688  Negative charged surface: 107.492  Volume: 227.875
  Hydrophobic surface: 362.799  Hydrophilic surface: 97.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02823559
PUBCHEM-ZINC01845072